tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate

C33H51FN2O5Si — CID 178089350

IUPACtert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate
SMILESCN1CC(F)C(NC(=O)OC(C)(C)C)C(CCOCCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H51FN2O5Si/c1-32(2,3)41-31(37)35-30-26(24-36(7)25-29(30)34)18-19-38-20-21-39-22-23-40-42(33(4,5)6,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,26,29-30H,18-25H2,1-7H3,(H,35,37)
InChIKeyJQQFJYZFMZOIAE-UHFFFAOYSA-N
MW602.86 g/mol
LogP4.78
Rot. Bonds13

About tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate

tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate (PubChem CID 178089350) has the molecular formula C33H51FN2O5Si and a molecular weight of 602.86 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate
PubChem CID178089350
Molecular FormulaC33H51FN2O5Si
Molecular Weight602.86 g/mol
Exact Mass602.36
IUPAC Nametert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate
SMILESCN1CC(F)C(NC(=O)OC(C)(C)C)C(CCOCCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H51FN2O5Si/c1-32(2,3)41-31(37)35-30-26(24-36(7)25-29(30)34)18-19-38-20-21-39-22-23-40-42(33(4,5)6,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,26,29-30H,18-25H2,1-7H3,(H,35,37)
InChIKeyJQQFJYZFMZOIAE-UHFFFAOYSA-N
XLogP4.78
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate (CID 178089350) is tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate is CN1CC(F)C(NC(=O)OC(C)(C)C)C(CCOCCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate?
The InChIKey is JQQFJYZFMZOIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51FN2O5Si/c1-32(2,3)41-31(37)35-30-26(24-36(7)25-29(30)34)18-19-38-20-21-39-22-23-40-42(33(4,5)6,27-14-10-8-11-15-27)28-16-12-9-13-17-28/h8-17,26,29-30H,18-25H2,1-7H3,(H,35,37).
What are the key properties of tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate?
tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate has a molecular weight of 602.86 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethyl]-5-fluoro-1-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 178089350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).